6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile

C21H18N4O3S2 — CID 162677242

IUPAC6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2=CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIInChI=1S/C21H18N4O3S2/c22-12-15-4-5-17(23-13-15)16-6-9-25(10-7-16)20(26)8-11-30(27,28)19-3-1-2-18-21(19)29-14-24-18/h1-6,13-14H,7-11H2
InChIKeyGSMYZIJYNWFOMF-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.04
Rot. Bonds5

About 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile

6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (PubChem CID 162677242) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
PubChem CID162677242
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2=CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIInChI=1S/C21H18N4O3S2/c22-12-15-4-5-17(23-13-15)16-6-9-25(10-7-16)20(26)8-11-30(27,28)19-3-1-2-18-21(19)29-14-24-18/h1-6,13-14H,7-11H2
InChIKeyGSMYZIJYNWFOMF-UHFFFAOYSA-N
XLogP3.04
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile (CID 162677242) is 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is N#Cc1ccc(C2=CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1.
What is the InChIKey of 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
The InChIKey is GSMYZIJYNWFOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c22-12-15-4-5-17(23-13-15)16-6-9-25(10-7-16)20(26)8-11-30(27,28)19-3-1-2-18-21(19)29-14-24-18/h1-6,13-14H,7-11H2.
What are the key properties of 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile?
6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162677242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).